Zheng Zhou wrote:
Hi, Ed
I am dealing the similar problem. I checked CNS qindividual.inp. But how
do I refine one compound with two or more possible conformations (mainly
due to one bond rotation), each of wihich has a different occupancy?
Thanks in advance.
Hi Zheng,
Others can answer bet
Hi, Ed
I am dealing the similar problem. I checked CNS qindividual.inp. But how do
I refine one compound with two or more possible conformations (mainly due to
one bond rotation), each of wihich has a different occupancy? Thanks in
advance.
Joe
On Dec 17, 2007 2:24 PM, Edward Berry <[EMAIL PROTE
I thought that I would never have to disagree with both Eleanor and
Tassos in the same email, let alone risk being burnt at a stake as a
heretic for doubting the Gospel according to Kleywegt, but in my
but ... but ... i haven't even said anything! i'm innocent! my name is being
used in vain!
I think the correlation between occupancy and B-factor depends
also on the size of the ligand (relative to resolution).
Bob Stroud, I think, has estimated occupancy by comparing
the integrated electron density of the ligand with that of
a well-defined, isolated water (assumed to be at unit occuanc
In the danger of getting corrected by George twice in the same time
(burning stakes excluded...)
I am not doubting at all if its doable, but if the final result will
be more accurate / useful.
Thinking about it, with 1.5 A data it is very likely to be more
accurate than manual handling,
but
I would also ask what is the actual goal in refining the occupancy of the
ligand?
While I agree wholeheartedly with George, the B-factors will adequately
model a lower ligand occupancy. Usually the question you want to resolve
is "Is the ligand really bound in the active site, or is this an artif
I thought that I would never have to disagree with both Eleanor and
Tassos in the same email, let alone risk being burnt at a stake as a
heretic for doubting the Gospel according to Kleywegt, but in my
experience, given the very fortunate position that you have data to
1.5A, the refinement of o
I have already changed occupancies as Eleanor mentioned, and got
approximate values. But my hope is to try to get much precise ones if
possible.
I never expected to preach the 'Kleywegt Gospel' in the ccp4bb,
but in this case what you need is more accurate answers, not more
precise ones
(or be
Dear Profs. Eleanor and Isaac,
Thank you for your quick and kind replies.
I have already changed occupancies as Eleanor mentioned, and got
approximate values. But my hope is to try to get much precise ones if
possible.
I have heard from my colleague SHELX can refine occupancies, and
got its lic
